N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide

C52H52N6O4S2 — CID 53246775

IUPACN-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide
SMILESO=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CCC1
InChIInChI=1S/C52H52N6O4S2/c59-47(39-15-7-16-39)55-45(37-11-3-1-4-12-37)51(61)57-29-9-19-41(57)49-53-31-43(63-49)35-25-21-33(22-26-35)34-23-27-36(28-24-34)44-32-54-50(64-44)42-20-10-30-58(42)52(62)46(38-13-5-2-6-14-38)56-48(60)40-17-8-18-40/h1-6,11-14,21-28,31-32,39-42,45-46H,7-10,15-20,29-30H2,(H,55,59)(H,56,60)/t41-,42-,45-,46+/m0/s1
InChIKeyLVNQXIQVIAHLJV-KKWITKANSA-N
MW889.16 g/mol
LogP10.24
Rot. Bonds13

About N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide

N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide (PubChem CID 53246775) has the molecular formula C52H52N6O4S2 and a molecular weight of 889.16 g/mol. Its IUPAC name is N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide
PubChem CID53246775
Molecular FormulaC52H52N6O4S2
Molecular Weight889.16 g/mol
Exact Mass888.35
IUPAC NameN-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide
SMILESO=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CCC1
InChIInChI=1S/C52H52N6O4S2/c59-47(39-15-7-16-39)55-45(37-11-3-1-4-12-37)51(61)57-29-9-19-41(57)49-53-31-43(63-49)35-25-21-33(22-26-35)34-23-27-36(28-24-34)44-32-54-50(64-44)42-20-10-30-58(42)52(62)46(38-13-5-2-6-14-38)56-48(60)40-17-8-18-40/h1-6,11-14,21-28,31-32,39-42,45-46H,7-10,15-20,29-30H2,(H,55,59)(H,56,60)/t41-,42-,45-,46+/m0/s1
InChIKeyLVNQXIQVIAHLJV-KKWITKANSA-N
XLogP10.24
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.16
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide (CID 53246775) is N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide is O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CCC1.
What is the InChIKey of N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide?
The InChIKey is LVNQXIQVIAHLJV-KKWITKANSA-N. The full InChI is InChI=1S/C52H52N6O4S2/c59-47(39-15-7-16-39)55-45(37-11-3-1-4-12-37)51(61)57-29-9-19-41(57)49-53-31-43(63-49)35-25-21-33(22-26-35)34-23-27-36(28-24-34)44-32-54-50(64-44)42-20-10-30-58(42)52(62)46(38-13-5-2-6-14-38)56-48(60)40-17-8-18-40/h1-6,11-14,21-28,31-32,39-42,45-46H,7-10,15-20,29-30H2,(H,55,59)(H,56,60)/t41-,42-,45-,46+/m0/s1.
What are the key properties of N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide?
N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide has a molecular weight of 889.16 g/mol, XLogP of 10.24, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclobutanecarboxamide is sourced from PubChem (CID 53246775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).